ACCESSION: MSBNK-Univ_Toyama-TY000074
RECORD_TITLE: Aucubin; LC-ESI-ITTOF; MS
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Aucubin
CH$NAME: beta-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl
CH$NAME: beta-D-Glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl, [1S-(1alpha,4aalpha,5alpha,7aalpha)]-
CH$NAME: Acubin
CH$NAME: Aucubine
CH$NAME: Aucubosid
CH$NAME: Aucuboside
CH$NAME: Rhimantin
CH$COMPOUND_CLASS: Natural Product; Iridoid
CH$FORMULA: C₁₅H₂₂O₉
CH$EXACT_MASS: 346.12638
CH$SMILES: OCC(C(O)1)OC([H])(OC(O3)C([H])(C(CO)=2)C([H])(C=C3)C(O)C2)C(O)C(O)1
CH$IUPAC: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
CH$LINK: CAS 479-98-1
CH$LINK: NIKKAJI J22.117A
CH$LINK: PUBCHEM CID:91458
CH$LINK: INCHIKEY RJWJHRPNHPHBRN-FKVJWERZSA-N
CH$LINK: COMPTOX DTXSID60963965

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 178.400 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

PK$SPLASH: splash10-03xr-0009000000-012df86e736a133cd0c1
PK$ANNOTATION: m/z type
  369 [M+Na]+
  715 [2M+Na]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  311.1095 3592161 137
  329.1198 1958068 75
  347.1364 2022665 77
  364.1580 26223763 999
  365.1621 5360466 204
  369.1141 15057868 574
  370.1167 2157450 82
  385.0883 5589167 213
  715.2377 4714267 180
  716.2477 1683832 64
//